2-[2-(1H-indazol-3-yl)acetamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 795233
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)Cc1n[nH]c2c1cccc2
• Canonical SMILES: CNC(=O)c1c(NC(=O)Cc2n[nH]c3c2cccc3)sc2c1CCCC2
• InChI: InChI=1S/C19H20N4O2S/c1-20-18(25)17-12-7-3-5-9-15(12)26-19(17)21-16(24)10-14-11-6-2-4-8-13(11)22-23-14/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: MXKDTZYIVIPEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-indazol-3-yl)acetamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-[2-(1H-indazol-3-yl)acetamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-[(1H-indazol-3-ylacetyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.328779
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.009642
• LogD (pH = 7.4): 4.0091696
• Log P: 4.009656
• 摩尔折射率: 102.9471 cm^3
• 极化性: 38.934177 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.94
• LOG S: -4.39
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4